USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 27:sc= 0.442 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -159:sc= 0.12 (180deg=0.0214) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.129 -0.719 -1.205 1.00 10.00 N ATOM 236 CA VAL A 15 -0.949 0.153 -0.909 1.00 10.00 C ATOM 237 C VAL A 15 -0.301 -0.256 0.424 1.00 10.00 C ATOM 238 O VAL A 15 0.889 -0.092 0.612 1.00 10.00 O ATOM 239 CB VAL A 15 -1.511 1.579 -0.827 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.402 2.552 -0.416 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.063 1.993 -2.195 1.00 10.00 C ATOM 0 HA VAL A 15 -0.175 0.068 -1.672 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.309 1.605 -0.085 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.807 3.562 -0.360 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.008 2.264 0.559 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.399 2.523 -1.154 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.462 3.006 -2.135 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.263 1.961 -2.935 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -2.857 1.307 -2.490 1.00 10.00 H new ATOM 251 N LEU A 16 -1.076 -0.782 1.348 1.00 10.00 N ATOM 252 CA LEU A 16 -0.506 -1.201 2.670 1.00 10.00 C ATOM 253 C LEU A 16 0.623 -2.218 2.459 1.00 10.00 C ATOM 254 O LEU A 16 1.742 -2.010 2.892 1.00 10.00 O ATOM 255 CB LEU A 16 -1.676 -1.836 3.433 1.00 10.00 C ATOM 256 CG LEU A 16 -1.235 -2.179 4.861 1.00 10.00 C ATOM 257 CD1 LEU A 16 -2.186 -1.522 5.865 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.265 -3.699 5.054 1.00 10.00 C ATOM 0 H LEU A 16 -2.078 -0.939 1.242 1.00 10.00 H new ATOM 0 HA LEU A 16 -0.078 -0.362 3.219 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.522 -1.149 3.458 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -2.012 -2.737 2.919 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.223 -1.809 5.024 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.871 -1.767 6.879 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -2.167 -0.441 5.730 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -3.199 -1.890 5.701 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.952 -3.943 6.069 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.278 -4.067 4.889 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.587 -4.170 4.342 1.00 10.00 H new ATOM 270 N SER A 17 0.342 -3.308 1.787 1.00 10.00 N ATOM 271 CA SER A 17 1.405 -4.331 1.535 1.00 10.00 C ATOM 272 C SER A 17 2.498 -3.732 0.644 1.00 10.00 C ATOM 273 O SER A 17 3.671 -4.008 0.818 1.00 10.00 O ATOM 274 CB SER A 17 0.701 -5.485 0.822 1.00 10.00 C ATOM 275 OG SER A 17 -0.005 -6.263 1.779 1.00 10.00 O ATOM 0 H SER A 17 -0.576 -3.533 1.403 1.00 10.00 H new ATOM 0 HA SER A 17 1.884 -4.665 2.455 1.00 10.00 H new ATOM 0 HB2 SER A 17 0.013 -5.098 0.070 1.00 10.00 H new ATOM 0 HB3 SER A 17 1.430 -6.104 0.298 1.00 10.00 H new ATOM 0 HG SER A 17 -0.460 -7.004 1.327 1.00 10.00 H new ATOM 281 N ASP A 18 2.119 -2.902 -0.301 1.00 10.00 N ATOM 282 CA ASP A 18 3.132 -2.268 -1.197 1.00 10.00 C ATOM 283 C ASP A 18 4.042 -1.341 -0.386 1.00 10.00 C ATOM 284 O ASP A 18 5.227 -1.273 -0.628 1.00 10.00 O ATOM 285 CB ASP A 18 2.325 -1.463 -2.220 1.00 10.00 C ATOM 286 CG ASP A 18 3.277 -0.840 -3.245 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.811 0.222 -2.964 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.456 -1.436 -4.293 1.00 10.00 O ATOM 0 H ASP A 18 1.152 -2.638 -0.488 1.00 10.00 H new ATOM 0 HA ASP A 18 3.771 -3.007 -1.680 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.606 -2.110 -2.722 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.755 -0.683 -1.716 1.00 10.00 H new ATOM 293 N PHE A 19 3.497 -0.637 0.579 1.00 10.00 N ATOM 294 CA PHE A 19 4.338 0.279 1.415 1.00 10.00 C ATOM 295 C PHE A 19 5.553 -0.483 1.955 1.00 10.00 C ATOM 296 O PHE A 19 6.657 0.026 1.970 1.00 10.00 O ATOM 297 CB PHE A 19 3.431 0.725 2.567 1.00 10.00 C ATOM 298 CG PHE A 19 3.492 2.229 2.709 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.677 2.844 3.133 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.365 3.006 2.417 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.734 4.236 3.265 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.423 4.398 2.549 1.00 10.00 C ATOM 303 CZ PHE A 19 3.607 5.014 2.972 1.00 10.00 C ATOM 0 H PHE A 19 2.507 -0.657 0.823 1.00 10.00 H new ATOM 0 HA PHE A 19 4.713 1.130 0.846 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.405 0.409 2.378 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.746 0.249 3.496 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.546 2.244 3.358 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.451 2.532 2.090 1.00 10.00 H new ATOM 0 HE1 PHE A 19 5.647 4.710 3.593 1.00 10.00 H new ATOM 0 HE2 PHE A 19 1.553 4.998 2.324 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.651 6.088 3.072 1.00 10.00 H new ATOM 313 N LYS A 20 5.349 -1.707 2.385 1.00 10.00 N ATOM 314 CA LYS A 20 6.485 -2.522 2.912 1.00 10.00 C ATOM 315 C LYS A 20 7.531 -2.744 1.808 1.00 10.00 C ATOM 316 O LYS A 20 8.712 -2.531 2.012 1.00 10.00 O ATOM 317 CB LYS A 20 5.857 -3.853 3.337 1.00 10.00 C ATOM 318 CG LYS A 20 6.859 -4.655 4.172 1.00 10.00 C ATOM 319 CD LYS A 20 6.496 -6.141 4.117 1.00 10.00 C ATOM 320 CE LYS A 20 7.593 -6.964 4.798 1.00 10.00 C ATOM 321 NZ LYS A 20 7.210 -7.011 6.240 1.00 10.00 N ATOM 0 H LYS A 20 4.443 -2.175 2.393 1.00 10.00 H new ATOM 0 HA LYS A 20 6.997 -2.033 3.741 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.951 -3.670 3.915 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.563 -4.425 2.457 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.869 -4.502 3.792 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.850 -4.306 5.204 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.540 -6.311 4.612 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.379 -6.459 3.081 1.00 10.00 H new ATOM 0 HE2 LYS A 20 7.654 -7.966 4.374 1.00 10.00 H new ATOM 0 HE3 LYS A 20 8.571 -6.502 4.665 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 7.917 -7.560 6.769 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 7.167 -6.044 6.620 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 6.278 -7.463 6.337 1.00 10.00 H new ATOM 335 N THR A 21 7.103 -3.157 0.637 1.00 10.00 N ATOM 336 CA THR A 21 8.075 -3.380 -0.482 1.00 10.00 C ATOM 337 C THR A 21 8.578 -2.037 -1.024 1.00 10.00 C ATOM 338 O THR A 21 9.711 -1.925 -1.449 1.00 10.00 O ATOM 339 CB THR A 21 7.304 -4.152 -1.563 1.00 10.00 C ATOM 340 OG1 THR A 21 6.003 -3.599 -1.720 1.00 10.00 O ATOM 341 CG2 THR A 21 7.187 -5.622 -1.156 1.00 10.00 C ATOM 0 H THR A 21 6.127 -3.348 0.409 1.00 10.00 H new ATOM 0 HA THR A 21 8.952 -3.937 -0.151 1.00 10.00 H new ATOM 0 HB THR A 21 7.842 -4.076 -2.508 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.016 -2.653 -1.463 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.640 -6.170 -1.923 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.184 -6.050 -1.046 1.00 10.00 H new ATOM 0 HG23 THR A 21 6.654 -5.696 -0.208 1.00 10.00 H new ATOM 349 N TRP A 22 7.750 -1.017 -0.998 1.00 10.00 N ATOM 350 CA TRP A 22 8.184 0.328 -1.493 1.00 10.00 C ATOM 351 C TRP A 22 9.430 0.774 -0.725 1.00 10.00 C ATOM 352 O TRP A 22 10.425 1.158 -1.308 1.00 10.00 O ATOM 353 CB TRP A 22 7.010 1.264 -1.194 1.00 10.00 C ATOM 354 CG TRP A 22 7.138 2.510 -2.014 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.506 2.736 -3.190 1.00 10.00 C ATOM 356 CD2 TRP A 22 7.932 3.700 -1.740 1.00 10.00 C ATOM 357 NE1 TRP A 22 6.863 3.991 -3.654 1.00 10.00 N ATOM 358 CE2 TRP A 22 7.741 4.623 -2.796 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.793 4.065 -0.689 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.379 5.863 -2.807 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.438 5.313 -0.698 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.231 6.210 -1.755 1.00 10.00 C ATOM 0 H TRP A 22 6.791 -1.060 -0.654 1.00 10.00 H new ATOM 0 HA TRP A 22 8.434 0.323 -2.554 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.068 0.764 -1.418 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.993 1.515 -0.133 1.00 10.00 H new ATOM 0 HD1 TRP A 22 5.834 2.050 -3.685 1.00 10.00 H new ATOM 0 HE1 TRP A 22 6.519 4.399 -4.523 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.959 3.381 0.130 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.216 6.551 -3.623 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.097 5.583 0.114 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.729 7.168 -1.756 1.00 10.00 H new ATOM 373 N LEU A 23 9.375 0.707 0.582 1.00 10.00 N ATOM 374 CA LEU A 23 10.554 1.106 1.414 1.00 10.00 C ATOM 375 C LEU A 23 11.734 0.167 1.129 1.00 10.00 C ATOM 376 O LEU A 23 12.868 0.596 1.030 1.00 10.00 O ATOM 377 CB LEU A 23 10.094 0.965 2.869 1.00 10.00 C ATOM 378 CG LEU A 23 9.760 2.345 3.440 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.302 2.691 3.131 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.967 2.332 4.958 1.00 10.00 C ATOM 0 H LEU A 23 8.562 0.392 1.111 1.00 10.00 H new ATOM 0 HA LEU A 23 10.887 2.121 1.196 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.219 0.317 2.923 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.877 0.494 3.464 1.00 10.00 H new ATOM 0 HG LEU A 23 10.413 3.091 2.987 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.067 3.674 3.539 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.151 2.700 2.052 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.648 1.945 3.582 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.729 3.314 5.366 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.314 1.585 5.408 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.006 2.088 5.182 1.00 10.00 H new ATOM 392 N LYS A 24 11.468 -1.113 0.984 1.00 10.00 N ATOM 393 CA LYS A 24 12.566 -2.088 0.690 1.00 10.00 C ATOM 394 C LYS A 24 13.173 -1.787 -0.687 1.00 10.00 C ATOM 395 O LYS A 24 14.373 -1.851 -0.872 1.00 10.00 O ATOM 396 CB LYS A 24 11.889 -3.462 0.694 1.00 10.00 C ATOM 397 CG LYS A 24 12.949 -4.563 0.593 1.00 10.00 C ATOM 398 CD LYS A 24 12.838 -5.256 -0.767 1.00 10.00 C ATOM 399 CE LYS A 24 13.851 -6.403 -0.842 1.00 10.00 C ATOM 400 NZ LYS A 24 13.873 -6.812 -2.276 1.00 10.00 N ATOM 0 H LYS A 24 10.537 -1.522 1.057 1.00 10.00 H new ATOM 0 HA LYS A 24 13.377 -2.036 1.416 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.307 -3.588 1.607 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.193 -3.537 -0.141 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.945 -4.136 0.715 1.00 10.00 H new ATOM 0 HG3 LYS A 24 12.812 -5.289 1.395 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.828 -5.639 -0.910 1.00 10.00 H new ATOM 0 HD3 LYS A 24 13.024 -4.540 -1.568 1.00 10.00 H new ATOM 0 HE2 LYS A 24 14.837 -6.080 -0.510 1.00 10.00 H new ATOM 0 HE3 LYS A 24 13.555 -7.233 -0.200 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 14.546 -7.595 -2.403 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 12.923 -7.122 -2.563 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 14.166 -6.005 -2.863 1.00 10.00 H new ATOM 414 N ALA A 25 12.348 -1.448 -1.649 1.00 10.00 N ATOM 415 CA ALA A 25 12.866 -1.126 -3.014 1.00 10.00 C ATOM 416 C ALA A 25 13.644 0.199 -2.989 1.00 10.00 C ATOM 417 O ALA A 25 14.500 0.436 -3.820 1.00 10.00 O ATOM 418 CB ALA A 25 11.619 -1.001 -3.895 1.00 10.00 C ATOM 0 H ALA A 25 11.335 -1.381 -1.546 1.00 10.00 H new ATOM 0 HA ALA A 25 13.551 -1.889 -3.385 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.917 -0.765 -4.916 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.071 -1.943 -3.886 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.980 -0.206 -3.511 1.00 10.00 H new ATOM 424 N LYS A 26 13.355 1.060 -2.040 1.00 10.00 N ATOM 425 CA LYS A 26 14.077 2.365 -1.954 1.00 10.00 C ATOM 426 C LYS A 26 15.536 2.145 -1.528 1.00 10.00 C ATOM 427 O LYS A 26 16.447 2.707 -2.107 1.00 10.00 O ATOM 428 CB LYS A 26 13.321 3.167 -0.890 1.00 10.00 C ATOM 429 CG LYS A 26 13.740 4.635 -0.961 1.00 10.00 C ATOM 430 CD LYS A 26 13.019 5.317 -2.125 1.00 10.00 C ATOM 431 CE LYS A 26 12.797 6.795 -1.796 1.00 10.00 C ATOM 432 NZ LYS A 26 12.220 7.390 -3.036 1.00 10.00 N ATOM 0 H LYS A 26 12.647 0.912 -1.321 1.00 10.00 H new ATOM 0 HA LYS A 26 14.105 2.882 -2.913 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.246 3.077 -1.048 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.532 2.765 0.101 1.00 10.00 H new ATOM 0 HG2 LYS A 26 13.499 5.139 -0.025 1.00 10.00 H new ATOM 0 HG3 LYS A 26 14.819 4.710 -1.094 1.00 10.00 H new ATOM 0 HD2 LYS A 26 13.608 5.222 -3.037 1.00 10.00 H new ATOM 0 HD3 LYS A 26 12.063 4.828 -2.311 1.00 10.00 H new ATOM 0 HE2 LYS A 26 12.119 6.913 -0.951 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.733 7.283 -1.524 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 12.368 8.419 -3.029 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 12.688 6.979 -3.869 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 11.201 7.187 -3.077 1.00 10.00 H new